# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 09:01:47 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: [(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCO[C@H](c1cccc2ccccc12)[P](O)(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 MF1  MF1  '[(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid'  ligand  79  34  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MF1
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 MF1  CAA  C  CH3    0  -0.663  17.3269   1.0910   0.7666
 MF1  CAB  C  CH2    0  -0.418  16.1718   0.3795   0.0761
 MF1  CAC  C  CH2    0  -0.406  14.8079   0.8552   0.5608
 MF1  CAD  C  CH2    0  -0.412  13.6420   0.1508  -0.1210
 MF1  CAE  C  CH2    0  -0.411  12.2825   0.6298   0.3716
 MF1  CAF  C  CH2    0  -0.412  11.1088  -0.0711  -0.3006
 MF1  CAG  C  CH2    0  -0.412   9.7564   0.4142   0.2055
 MF1  CAH  C  CH2    0  -0.413   8.5707  -0.2820  -0.4502
 MF1  CAI  C  CH2    0  -0.412   7.2292   0.2104   0.0771
 MF1  CAJ  C  CH2    0  -0.413   6.0277  -0.4802  -0.5555
 MF1  CAK  C  CH2    0  -0.412   4.7002   0.0181   0.0011
 MF1  CAL  C  CH2    0  -0.413   3.4814  -0.6671  -0.6037
 MF1  CAM  C  CH2    0  -0.412   2.1696  -0.1679  -0.0113
 MF1  CAN  C  CH2    0  -0.412   0.9351  -0.8481  -0.5889
 MF1  CAO  C  CH2    0  -0.410  -0.3612  -0.3594   0.0447
 MF1  CAP  C  CH2    0  -0.423  -1.6065  -1.0286  -0.5219
 MF1  CAQ  C  CH2    0  -0.456  -2.8883  -0.5768   0.1668
 MF1  CAR  C  CH2    0  -0.109  -4.1219  -1.2195  -0.4392
 MF1  CAT  C  CH1    0  -0.327  -6.5009  -0.8574  -0.3883
 MF1  CAU  C  CR6    0   0.102  -7.3496   0.1854   0.3038
 MF1  CAV  C  CR16   0  -0.351  -8.3592  -0.1625   1.1669
 MF1  CAW  C  CR16   0  -0.243  -9.1418   0.8085   1.8241
 MF1  CAX  C  CR16   0  -0.336  -8.9116   2.1390   1.6214
 MF1  CAY  C  CR66   0   0.107  -7.8704   2.5539   0.7592
 MF1  CAZ  C  CR16   0  -0.313  -7.6081   3.9295   0.5505
 MF1  CBA  C  CR16   0  -0.267  -6.5906   4.3351  -0.2674
 MF1  CBB  C  CR16   0  -0.255  -5.7910   3.3721  -0.9150
 MF1  CBC  C  CR16   0  -0.323  -6.0250   2.0353  -0.7345
 MF1  CBD  C  CR66   0   0.087  -7.0742   1.5751   0.1018
 MF1  OAS  O  O2     0  -0.514  -5.2511  -0.8349   0.3034
 MF1  PBE  P  P      0   1.179  -7.2375  -2.5769  -0.5852
 MF1  H1   H  HCH3   0   0.216  17.2856   2.1682   0.5944
 MF1  H2   H  HCH3   0   0.216  17.2991   0.9314   1.8463
 MF1  H3   H  HCH3   0   0.226  18.2923   0.7356   0.4049
 MF1  H4   H  HCH2   0   0.210  16.2431   0.5287  -1.0059
 MF1  H5   H  HCH2   0   0.210  16.2561  -0.6998   0.2377
 MF1  H6   H  HCH2   0   0.205  14.7369   0.7070   1.6443
 MF1  H7   H  HCH2   0   0.205  14.7233   1.9358   0.3996
 MF1  H8   H  HCH2   0   0.206  13.7104   0.3007  -1.2044
 MF1  H9   H  HCH2   0   0.206  13.7265  -0.9299   0.0394
 MF1  H10  H  HCH2   0   0.206  12.2178   0.4824   1.4556
 MF1  H11  H  HCH2   0   0.206  12.1990   1.7105   0.2104
 MF1  H12  H  HCH2   0   0.206  11.1681   0.0781  -1.3845
 MF1  H13  H  HCH2   0   0.206  11.1907  -1.1520  -0.1402
 MF1  H14  H  HCH2   0   0.206   9.7036   0.2695   1.2905
 MF1  H15  H  HCH2   0   0.206   9.6759   1.4950   0.0433
 MF1  H16  H  HCH2   0   0.206   8.6147  -0.1333  -1.5349
 MF1  H17  H  HCH2   0   0.206   8.6499  -1.3632  -0.2905
 MF1  H18  H  HCH2   0   0.206   7.1944   0.0676   1.1632
 MF1  H19  H  HCH2   0   0.206   7.1515   1.2914  -0.0850
 MF1  H20  H  HCH2   0   0.206   6.0499  -0.3309  -1.6407
 MF1  H21  H  HCH2   0   0.206   6.1053  -1.5619  -0.3981
 MF1  H22  H  HCH2   0   0.206   4.6895  -0.1248   1.0876
 MF1  H23  H  HCH2   0   0.206   4.6237   1.0994  -0.1590
 MF1  H24  H  HCH2   0   0.206   3.4759  -0.5138  -1.6886
 MF1  H25  H  HCH2   0   0.206   3.5598  -1.7494  -0.4521
 MF1  H26  H  HCH2   0   0.206   2.1868  -0.3163   1.0744
 MF1  H27  H  HCH2   0   0.206   2.0917   0.9143  -0.1642
 MF1  H28  H  HCH2   0   0.207   0.8988  -0.6831  -1.6714
 MF1  H29  H  HCH2   0   0.206   1.0191  -1.9319  -0.4514
 MF1  H30  H  HCH2   0   0.207  -0.3194  -0.5306   1.1262
 MF1  H31  H  HCH2   0   0.207  -0.4423   0.7255  -0.0847
 MF1  H32  H  HCH2   0   0.209  -1.6726  -0.8228  -1.5960
 MF1  H33  H  HCH2   0   0.209  -1.5088  -2.1158  -0.4286
 MF1  H34  H  HCH2   0   0.211  -2.8303  -0.8234   1.2323
 MF1  H35  H  HCH2   0   0.208  -2.9778   0.5129   0.1031
 MF1  H36  H  HCH2   0   0.169  -4.2200  -0.9005  -1.4879
 MF1  H37  H  HCH2   0   0.188  -4.0117  -2.3092  -0.4638
 MF1  H38  H  HCH1   0   0.170  -6.3335  -0.5088  -1.4222
 MF1  H39  H  HCR6   0   0.252  -8.5428  -1.2115   1.3564
 MF1  H40  H  HCR6   0   0.246  -9.9331   0.4899   2.4915
 MF1  H41  H  HCR6   0   0.247  -9.5143   2.8888   2.1203
 MF1  H42  H  HCR6   0   0.249  -8.2301   4.6594   1.0557
 MF1  H43  H  HCR6   0   0.252  -6.3955   5.3889  -0.4186
 MF1  H44  H  HCR6   0   0.252  -4.9817   3.6939  -1.5582
 MF1  H45  H  HCR6   0   0.246  -5.3920   1.3249  -1.2476
 MF1  OBF  O  OP    -1  -0.899  -8.5354  -2.3154  -1.3566
 MF1  OBG  O  OP    -1  -0.882  -6.1796  -3.3362  -1.3959
 MF1  OBH  O  O      0  -0.892  -7.4443  -3.1450   0.8261

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 MF1  CAZ  CBA  aromatic  1.367  0.020  1.367
 MF1  CAZ  CAY  aromatic  1.416  0.020  1.416
 MF1  CBA  CBB  aromatic  1.409  0.020  1.409
 MF1  CAX  CAY  aromatic  1.414  0.020  1.414
 MF1  CAX  CAW  aromatic  1.365  0.020  1.365
 MF1  CAY  CBD  aromatic  1.423  0.020  1.423
 MF1  CBB  CBC  aromatic  1.369  0.020  1.369
 MF1  CAW  CAV  aromatic  1.410  0.020  1.410
 MF1  CBD  CBC  aromatic  1.418  0.020  1.418
 MF1  CBD  CAU  aromatic  1.431  0.020  1.431
 MF1  CAV  CAU  aromatic  1.373  0.020  1.373
 MF1  CAU  CAT  single    1.512  0.020  1.512
 MF1  OAS  CAT  single    1.429  0.020  1.429
 MF1  OAS  CAR  single    1.405  0.020  1.405
 MF1  CAT  PBE  single    1.881  0.020  1.881
 MF1  OBH  PBE  deloc     1.535  0.020  1.535
 MF1  CAM  CAL  single    1.523  0.020  1.523
 MF1  CAM  CAN  single    1.523  0.020  1.523
 MF1  CAK  CAL  single    1.523  0.020  1.523
 MF1  CAK  CAJ  single    1.523  0.020  1.523
 MF1  OBG  PBE  deloc     1.534  0.020  1.534
 MF1  PBE  OBF  deloc     1.532  0.020  1.532
 MF1  CAQ  CAR  single    1.517  0.020  1.517
 MF1  CAQ  CAP  single    1.524  0.020  1.524
 MF1  CAP  CAO  single    1.523  0.020  1.523
 MF1  CAI  CAJ  single    1.523  0.020  1.523
 MF1  CAI  CAH  single    1.523  0.020  1.523
 MF1  CAO  CAN  single    1.523  0.020  1.523
 MF1  CAE  CAF  single    1.523  0.020  1.523
 MF1  CAE  CAD  single    1.523  0.020  1.523
 MF1  CAF  CAG  single    1.523  0.020  1.523
 MF1  CAG  CAH  single    1.523  0.020  1.523
 MF1  CAC  CAD  single    1.523  0.020  1.523
 MF1  CAC  CAB  single    1.524  0.020  1.524
 MF1  CAA  CAB  single    1.522  0.020  1.522
 MF1  CAA  H1   single    0.970  0.020  1.090
 MF1  CAA  H2   single    0.970  0.020  1.090
 MF1  CAA  H3   single    0.970  0.020  1.090
 MF1  CAB  H4   single    0.970  0.020  1.090
 MF1  CAB  H5   single    0.970  0.020  1.090
 MF1  CAC  H6   single    0.970  0.020  1.090
 MF1  CAC  H7   single    0.970  0.020  1.090
 MF1  CAD  H8   single    0.970  0.020  1.090
 MF1  CAD  H9   single    0.970  0.020  1.090
 MF1  CAE  H10  single    0.970  0.020  1.090
 MF1  CAE  H11  single    0.970  0.020  1.090
 MF1  CAF  H12  single    0.970  0.020  1.090
 MF1  CAF  H13  single    0.970  0.020  1.090
 MF1  CAG  H14  single    0.970  0.020  1.090
 MF1  CAG  H15  single    0.970  0.020  1.090
 MF1  CAH  H16  single    0.970  0.020  1.090
 MF1  CAH  H17  single    0.970  0.020  1.090
 MF1  CAI  H18  single    0.970  0.020  1.090
 MF1  CAI  H19  single    0.970  0.020  1.090
 MF1  CAJ  H20  single    0.970  0.020  1.090
 MF1  CAJ  H21  single    0.970  0.020  1.090
 MF1  CAK  H22  single    0.970  0.020  1.090
 MF1  CAK  H23  single    0.970  0.020  1.090
 MF1  CAL  H24  single    0.970  0.020  1.090
 MF1  CAL  H25  single    0.970  0.020  1.090
 MF1  CAM  H26  single    0.970  0.020  1.090
 MF1  CAM  H27  single    0.970  0.020  1.090
 MF1  CAN  H28  single    0.970  0.020  1.090
 MF1  CAN  H29  single    0.970  0.020  1.090
 MF1  CAO  H30  single    0.970  0.020  1.090
 MF1  CAO  H31  single    0.970  0.020  1.090
 MF1  CAP  H32  single    0.970  0.020  1.090
 MF1  CAP  H33  single    0.970  0.020  1.090
 MF1  CAQ  H34  single    0.970  0.020  1.090
 MF1  CAQ  H35  single    0.970  0.020  1.090
 MF1  CAR  H36  single    0.970  0.020  1.090
 MF1  CAR  H37  single    0.970  0.020  1.090
 MF1  CAT  H38  single    0.970  0.020  1.090
 MF1  CAV  H39  single    0.930  0.020  1.080
 MF1  CAW  H40  single    0.930  0.020  1.080
 MF1  CAX  H41  single    0.930  0.020  1.080
 MF1  CAZ  H42  single    0.930  0.020  1.080
 MF1  CBA  H43  single    0.930  0.020  1.080
 MF1  CBB  H44  single    0.930  0.020  1.080
 MF1  CBC  H45  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 MF1  H3   CAA  H2   107.63  3.000
 MF1  H3   CAA  H1   107.62  3.000
 MF1  H2   CAA  H1   107.42  3.000
 MF1  H3   CAA  CAB  111.65  3.000
 MF1  H2   CAA  CAB  111.16  3.000
 MF1  H1   CAA  CAB  111.16  3.000
 MF1  H5   CAB  H4   105.98  3.000
 MF1  H5   CAB  CAC  109.26  3.000
 MF1  H4   CAB  CAC  109.28  3.000
 MF1  H5   CAB  CAA  109.60  3.000
 MF1  H4   CAB  CAA  109.59  3.000
 MF1  CAC  CAB  CAA  112.89  3.000
 MF1  H7   CAC  H6   105.89  3.000
 MF1  H7   CAC  CAD  109.33  3.000
 MF1  H6   CAC  CAD  109.30  3.000
 MF1  H7   CAC  CAB  109.28  3.000
 MF1  H6   CAC  CAB  109.29  3.000
 MF1  CAD  CAC  CAB  113.48  3.000
 MF1  H9   CAD  H8   105.96  3.000
 MF1  H9   CAD  CAE  109.36  3.000
 MF1  H8   CAD  CAE  109.41  3.000
 MF1  H9   CAD  CAC  109.36  3.000
 MF1  H8   CAD  CAC  109.36  3.000
 MF1  CAE  CAD  CAC  113.14  3.000
 MF1  H11  CAE  H10  105.89  3.000
 MF1  H11  CAE  CAF  109.28  3.000
 MF1  H10  CAE  CAF  109.22  3.000
 MF1  H11  CAE  CAD  109.30  3.000
 MF1  H10  CAE  CAD  109.28  3.000
 MF1  CAF  CAE  CAD  113.59  3.000
 MF1  H13  CAF  H12  105.97  3.000
 MF1  H13  CAF  CAG  109.39  3.000
 MF1  H12  CAF  CAG  109.47  3.000
 MF1  H13  CAF  CAE  109.37  3.000
 MF1  H12  CAF  CAE  109.40  3.000
 MF1  CAG  CAF  CAE  113.00  3.000
 MF1  H15  CAG  H14  105.86  3.000
 MF1  H15  CAG  CAH  109.26  3.000
 MF1  H14  CAG  CAH  109.16  3.000
 MF1  H15  CAG  CAF  109.29  3.000
 MF1  H14  CAG  CAF  109.25  3.000
 MF1  CAH  CAG  CAF  113.73  3.000
 MF1  H17  CAH  H16  105.98  3.000
 MF1  H17  CAH  CAI  109.40  3.000
 MF1  H16  CAH  CAI  109.52  3.000
 MF1  H17  CAH  CAG  109.39  3.000
 MF1  H16  CAH  CAG  109.44  3.000
 MF1  CAI  CAH  CAG  112.88  3.000
 MF1  H19  CAI  H18  105.84  3.000
 MF1  H19  CAI  CAJ  109.26  3.000
 MF1  H18  CAI  CAJ  109.11  3.000
 MF1  H19  CAI  CAH  109.28  3.000
 MF1  H18  CAI  CAH  109.20  3.000
 MF1  CAJ  CAI  CAH  113.84  3.000
 MF1  H21  CAJ  H20  105.99  3.000
 MF1  H21  CAJ  CAK  109.40  3.000
 MF1  H20  CAJ  CAK  109.57  3.000
 MF1  H21  CAJ  CAI  109.40  3.000
 MF1  H20  CAJ  CAI  109.48  3.000
 MF1  CAK  CAJ  CAI  112.79  3.000
 MF1  H23  CAK  H22  105.83  3.000
 MF1  H23  CAK  CAL  109.27  3.000
 MF1  H22  CAK  CAL  109.10  3.000
 MF1  H23  CAK  CAJ  109.28  3.000
 MF1  H22  CAK  CAJ  109.15  3.000
 MF1  CAL  CAK  CAJ  113.90  3.000
 MF1  H25  CAL  H24  105.99  3.000
 MF1  H25  CAL  CAM  109.36  3.000
 MF1  H24  CAL  CAM  109.56  3.000
 MF1  H25  CAL  CAK  109.39  3.000
 MF1  H24  CAL  CAK  109.52  3.000
 MF1  CAM  CAL  CAK  112.78  3.000
 MF1  H27  CAM  H26  105.85  3.000
 MF1  H27  CAM  CAN  109.30  3.000
 MF1  H26  CAM  CAN  109.14  3.000
 MF1  H27  CAM  CAL  109.30  3.000
 MF1  H26  CAM  CAL  109.11  3.000
 MF1  CAN  CAM  CAL  113.83  3.000
 MF1  H29  CAN  H28  105.99  3.000
 MF1  H29  CAN  CAO  109.29  3.000
 MF1  H28  CAN  CAO  109.54  3.000
 MF1  H29  CAN  CAM  109.39  3.000
 MF1  H28  CAN  CAM  109.53  3.000
 MF1  CAO  CAN  CAM  112.87  3.000
 MF1  H31  CAO  H30  105.91  3.000
 MF1  H31  CAO  CAP  109.31  3.000
 MF1  H30  CAO  CAP  109.25  3.000
 MF1  H31  CAO  CAN  109.36  3.000
 MF1  H30  CAO  CAN  109.14  3.000
 MF1  CAP  CAO  CAN  113.58  3.000
 MF1  H33  CAP  H32  105.97  3.000
 MF1  H33  CAP  CAQ  109.32  3.000
 MF1  H32  CAP  CAQ  109.68  3.000
 MF1  H33  CAP  CAO  109.35  3.000
 MF1  H32  CAP  CAO  109.36  3.000
 MF1  CAQ  CAP  CAO  112.92  3.000
 MF1  H35  CAQ  H34  106.55  3.000
 MF1  H35  CAQ  CAR  109.38  3.000
 MF1  H34  CAQ  CAR  109.66  3.000
 MF1  H35  CAQ  CAP  109.72  3.000
 MF1  H34  CAQ  CAP  109.17  3.000
 MF1  CAR  CAQ  CAP  112.20  3.000
 MF1  H37  CAR  H36  106.02  3.000
 MF1  H37  CAR  OAS  111.40  3.000
 MF1  H36  CAR  OAS  110.65  3.000
 MF1  H37  CAR  CAQ  110.40  3.000
 MF1  H36  CAR  CAQ  109.29  3.000
 MF1  OAS  CAR  CAQ  109.05  3.000
 MF1  H38  CAT  PBE  104.48  3.000
 MF1  H38  CAT  OAS  108.41  3.000
 MF1  PBE  CAT  OAS  114.06  3.000
 MF1  H38  CAT  CAU  107.22  3.000
 MF1  PBE  CAT  CAU  117.29  3.000
 MF1  OAS  CAT  CAU  104.98  3.000
 MF1  CBD  CAU  CAV  118.44  3.000
 MF1  CAV  CAU  CAT  121.71  3.000
 MF1  CBD  CAU  CAT  119.81  3.000
 MF1  H39  CAV  CAW  119.47  3.000
 MF1  H39  CAV  CAU  118.73  3.000
 MF1  CAW  CAV  CAU  121.79  3.000
 MF1  H40  CAW  CAX  120.09  3.000
 MF1  H40  CAW  CAV  119.36  3.000
 MF1  CAX  CAW  CAV  120.55  3.000
 MF1  H41  CAX  CAY  119.16  3.000
 MF1  H41  CAX  CAW  120.80  3.000
 MF1  CAY  CAX  CAW  120.04  3.000
 MF1  CBD  CAY  CAZ  119.78  3.000
 MF1  CBD  CAY  CAX  119.47  3.000
 MF1  CAZ  CAY  CAX  120.75  3.000
 MF1  H42  CAZ  CBA  120.41  3.000
 MF1  H42  CAZ  CAY  118.64  3.000
 MF1  CBA  CAZ  CAY  120.95  3.000
 MF1  H43  CBA  CBB  119.92  3.000
 MF1  H43  CBA  CAZ  120.44  3.000
 MF1  CBB  CBA  CAZ  119.64  3.000
 MF1  H44  CBB  CBC  119.75  3.000
 MF1  H44  CBB  CBA  119.61  3.000
 MF1  CBC  CBB  CBA  120.64  3.000
 MF1  H45  CBC  CBD  119.98  3.000
 MF1  H45  CBC  CBB  118.62  3.000
 MF1  CBD  CBC  CBB  121.40  3.000
 MF1  CBC  CBD  CAY  117.59  3.000
 MF1  CBC  CBD  CAU  122.73  3.000
 MF1  CAY  CBD  CAU  119.68  3.000
 MF1  CAT  OAS  CAR  116.29  3.000
 MF1  OBH  PBE  OBG  113.30  3.000
 MF1  OBG  PBE  OBF  113.74  3.000
 MF1  OBH  PBE  OBF  114.32  3.000
 MF1  OBF  PBE  CAT  103.21  3.000
 MF1  OBG  PBE  CAT  103.76  3.000
 MF1  OBH  PBE  CAT  107.14  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 MF1  CONST_01  CAZ  CAY  CBD  CAU   180.00   0.0  0
 MF1  CONST_02  CAX  CAY  CBD  CAU     0.00   0.0  0
 MF1  CONST_03  CBB  CBC  CBD  CAU   180.00   0.0  0
 MF1  CONST_04  CAX  CAW  CAV  CAU     0.00   0.0  0
 MF1  CONST_05  CAY  CAX  CAW  CAV     0.00   0.0  0
 MF1  CONST_06  CAY  CBD  CAU  CAV     0.00   0.0  0
 MF1  CONST_07  CBC  CBD  CAU  CAV   180.00   0.0  0
 MF1  CONST_08  CAZ  CAY  CAX  CAW   180.00   0.0  0
 MF1  CONST_09  CBD  CAY  CAX  CAW     0.00   0.0  0
 MF1  CONST_10  CBD  CAU  CAV  CAW     0.00   0.0  0
 MF1  CONST_11  CBA  CAZ  CAY  CAX   180.00   0.0  0
 MF1  CONST_12  CBC  CBD  CAY  CAX   180.00   0.0  0
 MF1  CONST_13  CBB  CBA  CAZ  CAY     0.00   0.0  0
 MF1  CONST_14  CBB  CBC  CBD  CAY     0.00   0.0  0
 MF1  CONST_15  CBC  CBB  CBA  CAZ     0.00   0.0  0
 MF1  CONST_16  CBC  CBD  CAY  CAZ     0.00   0.0  0
 MF1  CONST_17  CBD  CAY  CAZ  CBA     0.00   0.0  0
 MF1  CONST_18  CBD  CBC  CBB  CBA     0.00   0.0  0
 MF1  CONST_19  CAY  CBD  CAU  CAT   180.00   0.0  0
 MF1  CONST_20  CBC  CBD  CAU  CAT     0.00   0.0  0
 MF1  CONST_21  CAW  CAV  CAU  CAT   180.00   0.0  0
 MF1  CONST_22  H45  CBC  CBD  CAU     0.00   0.0  0
 MF1  CONST_23  H40  CAW  CAV  CAU   180.00   0.0  0
 MF1  CONST_24  H41  CAX  CAW  CAV   180.00   0.0  0
 MF1  CONST_25  H42  CAZ  CAY  CAX     0.00   0.0  0
 MF1  CONST_26  H39  CAV  CAW  CAX   180.00   0.0  0
 MF1  CONST_27  H43  CBA  CAZ  CAY   180.00   0.0  0
 MF1  CONST_28  H44  CBB  CBA  CAZ   180.00   0.0  0
 MF1  Var_01    CAD  CAC  CAB  CAA  -179.96  30.0  1
 MF1  Var_02    CAE  CAD  CAC  CAB   179.86  30.0  3
 MF1  Var_03    CAF  CAE  CAD  CAC  -179.82  30.0  1
 MF1  Var_04    CAG  CAF  CAE  CAD   179.79  30.0  3
 MF1  Var_05    CAH  CAG  CAF  CAE  -179.66  30.0  3
 MF1  Var_06    CAI  CAH  CAG  CAF   179.58  30.0  3
 MF1  Var_07    CAJ  CAI  CAH  CAG  -179.50  30.0  1
 MF1  Var_08    CAK  CAJ  CAI  CAH   179.30  30.0  3
 MF1  Var_09    CAL  CAK  CAJ  CAI  -179.37  30.0  1
 MF1  Var_10    CAM  CAL  CAK  CAJ   178.95  30.0  3
 MF1  Var_11    CAN  CAM  CAL  CAK  -179.39  30.0  1
 MF1  Var_12    CAO  CAN  CAM  CAL   178.47  30.0  3
 MF1  Var_13    CAP  CAO  CAN  CAM   179.96  30.0  1
 MF1  Var_14    CAQ  CAP  CAO  CAN   177.32  30.0  1
 MF1  Var_15    CAR  CAQ  CAP  CAO   178.18  30.0  1
 MF1  Var_16    OAS  CAR  CAQ  CAP   175.77  30.0  3
 MF1  Var_17    H1   CAA  CAB  CAC   -59.80  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 MF1  chir_01  CAT  CAU  OAS  PBE  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 MF1  plan-1  CAT  0.020
 MF1  plan-1  CAU  0.020
 MF1  plan-1  CAV  0.020
 MF1  plan-1  CAW  0.020
 MF1  plan-1  CAX  0.020
 MF1  plan-1  CAY  0.020
 MF1  plan-1  CAZ  0.020
 MF1  plan-1  CBA  0.020
 MF1  plan-1  CBB  0.020
 MF1  plan-1  CBC  0.020
 MF1  plan-1  CBD  0.020
 MF1  plan-1  H39  0.020
 MF1  plan-1  H40  0.020
 MF1  plan-1  H41  0.020
 MF1  plan-1  H42  0.020
 MF1  plan-1  H43  0.020
 MF1  plan-1  H44  0.020
 MF1  plan-1  H45  0.020

